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{
"id": "jvasp-57242",
"created_at": "2022-09-04T14:37:01.198538Z",
"updated_at": "2022-09-04T14:37:01.198551Z",
"structure_string": "Sr2 Fe2 S2 O1 F2\n1.0\n3.913327 0.002640 -0.845915\n-0.184988 3.909489 -0.843674\n-0.002229 -0.007790 9.464313\nSr Fe S O F\n2 2 2 1 2\ndirect\n0.330519 0.330511 0.661028 Sr\n0.669483 0.669481 0.338978 Sr\n0.000020 0.500017 0.999999 Fe\n0.499948 0.000005 0.999998 Fe\n0.093060 0.093057 0.186123 S\n0.906955 0.906943 0.813874 S\n0.500016 0.500002 -0.000006 O\n0.750000 0.249991 0.500001 F\n0.249996 0.749995 0.500004 F\n",
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"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.350600 0.000000 -0.000000\n-1.675299 2.901688 -0.000029\n-0.000000 -0.000282 29.702367\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333330 0.666660 0.408286 Te\n0.333302 0.666603 0.280340 Te\n0.666649 0.333298 0.344346 Mo\n0.333312 0.666625 0.117276 W\n0.333352 0.666703 0.579359 W\n0.666690 0.333380 0.522963 Se\n0.666676 0.333350 0.635658 Se\n0.666653 0.333303 0.066010 S\n0.666642 0.333284 0.168603 S\n",
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"formula_full": "Te2 Mo1 W2 Se2 S2",
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{
"id": "jvasp-90186",
"created_at": "2022-09-04T14:36:07.287408Z",
"updated_at": "2022-09-04T14:36:07.287429Z",
"structure_string": "Ba2 Co1 Cu2 S2 O2\n1.0\n3.947538 0.000000 0.000000\n0.000000 3.947538 0.000000\n-1.973769 -1.973769 10.040042\nBa Co Cu S O\n2 1 2 2 2\ndirect\n0.596358 0.596358 0.192715 Ba\n0.403642 0.403642 0.807285 Ba\n0.000000 0.000000 0.000000 Co\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.819615 0.819615 0.639230 S\n0.180385 0.180385 0.360770 S\n-0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 -0.000000 O\n",
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"elements": [
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],
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"density": 5.909713020247037,
"density_atomic": 0.05752469718810001,
"volume": 156.45453935326074,
"volume_molar": 10.468791761403285,
"formula_full": "Ba2 Co1 Cu2 S2 O2",
"formula_reduced": "Ba2CoCu2(SO)2",
"formula_anonymous": "AB2C2D2E2",
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},
{
"id": "jvasp-28568",
"created_at": "2022-09-04T14:36:07.971449Z",
"updated_at": "2022-09-04T14:36:07.971476Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.360176 0.000000 0.000000\n-1.680088 2.906744 0.139395\n0.000000 0.994071 20.100819\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.586656 0.173309 0.588367 Te\n0.522620 0.045239 0.778807 Te\n0.441435 0.882870 0.020884 Mo\n0.670576 0.341153 0.336476 Mo\n0.221299 0.442599 0.683633 W\n0.309345 0.618691 0.419474 Se\n0.365142 0.730285 0.253468 Se\n0.800179 0.600358 0.945293 S\n0.749346 0.498691 0.096440 S\n",
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"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 7.231551665666075,
"density_atomic": 0.04595059597994418,
"volume": 195.86253035604116,
"volume_molar": 13.105685860153919,
"formula_full": "Te2 Mo2 W1 Se2 S2",
"formula_reduced": "Te2Mo2W(SeS)2",
"formula_anonymous": "AB2C2D2E2",
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"spacegroup": 160
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{
"id": "jvasp-28565",
"created_at": "2022-09-04T14:35:41.223600Z",
"updated_at": "2022-09-04T14:35:41.223613Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.354234 0.000000 0.000000\n-1.677117 2.904850 0.000262\n0.000000 0.002719 29.227006\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.333286 0.666575 0.408805 Te\n0.333404 0.666812 0.278867 Te\n0.333518 0.667036 0.114581 Mo\n0.666679 0.333359 0.343874 Mo\n0.333113 0.666229 0.582526 W\n0.666495 0.332992 0.525263 Se\n0.666399 0.332800 0.639696 Se\n0.666902 0.333806 0.062761 S\n0.666795 0.333591 0.166468 S\n",
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"elements": [
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"volume": 284.77469357001956,
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"formula_full": "Te2 Mo2 W1 Se2 S2",
"formula_reduced": "Te2Mo2W(SeS)2",
"formula_anonymous": "AB2C2D2E2",
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{
"id": "jvasp-90402",
"created_at": "2022-09-04T14:35:47.230071Z",
"updated_at": "2022-09-04T14:35:47.230096Z",
"structure_string": "Sr2 Ti2 Bi2 O1 F2\n1.0\n4.122653 -0.000000 0.000000\n-0.000000 4.122653 0.000000\n-2.061327 -2.061327 10.847176\nSr Ti Bi O F\n2 2 2 1 2\ndirect\n0.314797 0.314797 0.629596 Sr\n0.685202 0.685202 0.370405 Sr\n-0.000000 0.500000 -0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.901766 0.901766 0.803535 Bi\n0.098233 0.098233 0.196465 Bi\n0.500000 0.500000 -0.000000 O\n0.749999 0.250000 0.500000 F\n0.250000 0.749999 0.500000 F\n",
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],
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"density_atomic": 0.04881713168530675,
"volume": 184.36150771858786,
"volume_molar": 12.33612166896847,
"formula_full": "Sr2 Ti2 Bi2 O1 F2",
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"formula_anonymous": "AB2C2D2E2",
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{
"id": "jvasp-89948",
"created_at": "2022-09-04T14:35:42.011569Z",
"updated_at": "2022-09-04T14:35:42.011598Z",
"structure_string": "Sr2 Ti2 Sb2 O1 F2\n1.0\n4.110878 -0.000000 -0.000000\n-0.000000 4.110878 -0.000000\n-2.055438 -2.055438 10.524532\nSr Ti Sb O F\n2 2 2 1 2\ndirect\n0.316921 0.316921 0.633844 Sr\n0.683079 0.683079 0.366156 Sr\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.903620 0.903620 0.807239 Sb\n0.096380 0.096380 0.192761 Sb\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
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"elements": [
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"chemical_system": "F-O-Sb-Sr-Ti",
"density": 5.307623586093512,
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"volume": 177.8574123417624,
"volume_molar": 11.900915248127271,
"formula_full": "Sr2 Ti2 Sb2 O1 F2",
"formula_reduced": "Sr2Ti2Sb2OF2",
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{
"id": "jvasp-89957",
"created_at": "2022-09-04T14:35:41.981329Z",
"updated_at": "2022-09-04T14:35:41.981359Z",
"structure_string": "Sr2 Ti2 As2 O1 F2\n1.0\n4.053854 -0.000000 0.000000\n-0.000000 4.053854 0.000000\n-2.026928 -2.026928 9.748717\nSr Ti As O F\n2 2 2 1 2\ndirect\n0.323408 0.323408 0.646817 Sr\n0.676591 0.676591 0.353183 Sr\n-0.000000 0.499999 -0.000000 Ti\n0.499999 -0.000000 -0.000000 Ti\n0.907258 0.907258 0.814520 As\n0.092740 0.092740 0.185480 As\n0.499999 0.499999 -0.000000 O\n0.749999 0.250000 0.500000 F\n0.250000 0.749999 0.500000 F\n",
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"elements": [
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"formula_full": "Sr2 Ti2 As2 O1 F2",
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},
{
"id": "jvasp-3366",
"created_at": "2022-09-04T14:35:41.491929Z",
"updated_at": "2022-09-04T14:35:41.491961Z",
"structure_string": "Ba2 Mn1 Zn2 As2 O2\n1.0\n4.128116 -0.000000 -0.877240\n-0.186417 4.123905 -0.877240\n0.045336 0.047432 10.365007\nBa Mn Zn As O\n2 1 2 2 2\ndirect\n0.591487 0.591486 0.182972 Ba\n0.408514 0.408513 0.817028 Ba\n0.000000 0.000000 0.000000 Mn\n0.750001 0.250000 0.500000 Zn\n0.250000 0.749999 0.500000 Zn\n0.173651 0.173650 0.347303 As\n0.826351 0.826349 0.652698 As\n-0.000000 0.499999 -0.000000 O\n0.500001 -0.000000 0.000000 O\n",
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"density_atomic": 0.05090584677764881,
"volume": 176.7969804983506,
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"formula_full": "Ba2 Mn1 Zn2 As2 O2",
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},
{
"id": "jvasp-54605",
"created_at": "2022-09-04T14:38:30.275625Z",
"updated_at": "2022-09-04T14:38:30.275642Z",
"structure_string": "Ba4 Zn2 Ag4 Se4 O4\n1.0\n0.000000 6.108202 0.019273\n6.108661 0.000000 0.000000\n0.000000 -3.022982 -10.060621\nBa Zn Ag Se O\n4 2 4 4 4\ndirect\n0.911723 0.500002 0.823446 Ba\n0.411723 -0.000002 0.823445 Ba\n0.588277 0.000002 0.176555 Ba\n0.088278 0.499998 0.176555 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.497019 0.250008 0.500006 Ag\n0.002982 0.750007 0.499994 Ag\n0.502981 0.749992 0.499994 Ag\n0.997019 0.249992 0.500006 Ag\n0.662530 0.499996 0.325046 Se\n0.162530 0.000004 0.325046 Se\n0.837470 -0.000004 0.674954 Se\n0.337470 0.500004 0.674954 Se\n0.717055 0.283032 0.000001 O\n0.217056 0.216968 0.000001 O\n0.782944 0.783032 -0.000000 O\n0.282944 0.716968 -0.000001 O\n",
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"formula_full": "Ba4 Zn2 Ag4 Se4 O4",
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{
"id": "jvasp-28537",
"created_at": "2022-09-04T14:37:33.168665Z",
"updated_at": "2022-09-04T14:37:33.168674Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.354611 0.000000 0.000000\n-1.677305 2.904995 -0.001812\n0.000000 -0.019128 26.435489\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.666963 0.333924 0.523646 Te\n0.667289 0.334579 0.668011 Te\n0.332073 0.664145 0.103242 Mo\n0.333789 0.667577 0.595914 W\n0.667519 0.335037 0.341817 W\n0.664574 0.329146 0.040338 Se\n0.666216 0.332431 0.166197 Se\n0.334311 0.668622 0.399418 S\n0.333865 0.667729 0.284258 S\n",
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"formula_full": "Te2 Mo1 W2 Se2 S2",
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{
"id": "jvasp-28527",
"created_at": "2022-09-04T14:37:16.770246Z",
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"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.353902 0.000000 0.000000\n-1.676951 2.904567 -0.000047\n0.000000 -0.000537 29.198883\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333392 0.666784 0.414860 Te\n0.333371 0.666742 0.284076 Te\n0.333273 0.666546 0.111236 Mo\n0.333325 0.666650 0.580237 W\n0.666713 0.333427 0.349444 W\n0.666589 0.333177 0.054296 Se\n0.666624 0.333248 0.168276 Se\n0.666654 0.333308 0.528064 S\n0.666661 0.333320 0.632351 S\n",
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"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
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}
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}